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Geometry for C2H4S (Thiirane) 1A1 C2V

1910171554
InChI=1S/C2H4S/c1-2-3-1/h1-2H2 INChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N

MP2=FULL/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8745   0.8745 0.0000 0.0000
C2 0.0000 0.7522 -0.8036   -0.8036 0.7522 0.0000
C3 0.0000 -0.7522 -0.8036   -0.8036 -0.7522 0.0000
H4 -0.9160 1.2570 -1.0871   -1.0871 1.2570 -0.9160
H5 0.9160 1.2570 -1.0871   -1.0871 1.2570 0.9160
H6 0.9160 -1.2570 -1.0871   -1.0871 -1.2570 0.9160
H7 -0.9160 -1.2570 -1.0871   -1.0871 -1.2570 -0.9160
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8389 1.8389 2.5034 2.5034 2.5034 2.5034
C2 1.8389 1.5043 1.0837 1.0837 2.2262 2.2262
C3 1.8389 1.5043 2.2262 2.2262 1.0837 1.0837
H4 2.5034 1.0837 2.2262 1.8321 3.1107 2.5139
H5 2.5034 1.0837 2.2262 1.8321 2.5139 3.1107
H6 2.5034 2.2262 1.0837 3.1107 2.5139 1.8321
H7 2.5034 2.2262 1.0837 2.5139 3.1107 1.8321
Maximum atom distance is 3.1107Å between atoms H4 and H6.
picture of Thiirane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C3 65.856 S1 C3 C2 65.856
C2 S1 C3 48.288
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.422 S1 C2 H5 115.422
S1 C3 H6 115.422 S1 C3 H7 115.422
C2 C3 H6 117.763 C2 C3 H7 117.763
C3 C2 H4 117.763 C3 C2 H5 117.763
H4 C2 H5 115.412 H6 C3 H7 115.412

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.